N-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 367764
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C29H37N5O2/c1-22-8-5-6-9-25(22)20-27(32(4)28(35)21-34-17-7-16-30-34)23-14-18-33(19-15-23)29(36)24-10-12-26(13-11-24)31(2)3/h5-13,16-17,23,27H,14-15,18-21H2,1-4H3
• InChIKey: RLLOLQJQXYRWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-{1-[4-(dimethylamino)benzoyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.778237
• LogD (pH = 7.4): 3.782289
• Log P: 3.782341
• 摩尔折射率: 156.38 cm^3
• 极化性: 54.63804 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.66
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7